[(3R,4S,6S)-5-hydroxy-6-[[4-hydroxy-3-[[4-[4-hydroxy-7-[(2S,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[1-(5-methyl-1H-pyrrol-2-yl)ethenoxy]oxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

C55H62N4O18 — CID 166047485

About [(3R,4S,6S)-5-hydroxy-6-[[4-hydroxy-3-[[4-[4-hydroxy-7-[(2S,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[1-(5-methyl-1H-pyrrol-2-yl)ethenoxy]oxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

[(3R,4S,6S)-5-hydroxy-6-[[4-hydroxy-3-[[4-[4-hydroxy-7-[(2S,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[1-(5-methyl-1H-pyrrol-2-yl)ethenoxy]oxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 166047485) has the molecular formula C55H62N4O18 and a molecular weight of 1067.11 g/mol. Its IUPAC name is [(3R,4S,6S)-5-hydroxy-6-[[4-hydroxy-3-[[4-[4-hydroxy-7-[(2S,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[1-(5-methyl-1H-pyrrol-2-yl)ethenoxy]oxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,4S,6S)-5-hydroxy-6-[[4-hydroxy-3-[[4-[4-hydroxy-7-[(2S,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[1-(5-methyl-1H-pyrrol-2-yl)ethenoxy]oxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 166047485
• Molecular Formula: C55H62N4O18
• Molecular Weight: 1067.11 g/mol
• Exact Mass: 1066.41
• IUPAC Name: [(3R,4S,6S)-5-hydroxy-6-[[4-hydroxy-3-[[4-[4-hydroxy-7-[(2S,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[1-(5-methyl-1H-pyrrol-2-yl)ethenoxy]oxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• SMILES: C=C(O[C@H]1C(O)[C@@H](Oc2ccc3c(O)c(-c4c[nH]c(C(=O)NC5C(=O)Oc6c(ccc(O[C@@H]7OC(C)(C)[C@H](CO)[C@H](OC(=O)c8ccc(C)[nH]8)C7O)c6C)C5O)c4C)c(=O)oc3c2C)OC(C)(C)C1OC)c1ccc(C)[nH]1
• InChI: InChI=1S/C55H62N4O18/c1-22-12-16-32(57-22)27(6)70-46-42(64)53(77-55(9,10)47(46)69-11)72-34-18-14-28-39(61)36(50(67)73-43(28)25(34)4)30-20-56-37(24(30)3)48(65)59-38-40(62)29-15-19-35(26(5)44(29)74-51(38)68)71-52-41(63)45(31(21-60)54(7,8)76-52)75-49(66)33-17-13-23(2)58-33/h12-20,31,38,40-42,45-47,52-53,56-58,60-64H,6,21H2,1-5,7-11H3,(H,59,65)/t31-,38?,40?,41?,42?,45+,46+,47?,52-,53+/m1/s1
• InChIKey: WOKRPZPMGJSOKT-RYHRMVAZSA-N
• XLogP: 5.10
• TPSA: 315.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1067.11
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-5-hydroxy-6-[[4-hydroxy-3-[[4-[4-hydroxy-7-[(2S,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[1-(5-methyl-1H-pyrrol-2-yl)ethenoxy]oxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of [(3R,4S,6S)-5-hydroxy-6-[[4-hydroxy-3-[[4-[4-hydroxy-7-[(2S,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[1-(5-methyl-1H-pyrrol-2-yl)ethenoxy]oxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 166047485) is [(3R,4S,6S)-5-hydroxy-6-[[4-hydroxy-3-[[4-[4-hydroxy-7-[(2S,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[1-(5-methyl-1H-pyrrol-2-yl)ethenoxy]oxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for [(3R,4S,6S)-5-hydroxy-6-[[4-hydroxy-3-[[4-[4-hydroxy-7-[(2S,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[1-(5-methyl-1H-pyrrol-2-yl)ethenoxy]oxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for [(3R,4S,6S)-5-hydroxy-6-[[4-hydroxy-3-[[4-[4-hydroxy-7-[(2S,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[1-(5-methyl-1H-pyrrol-2-yl)ethenoxy]oxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is C=C(O[C@H]1C(O)[C@@H](Oc2ccc3c(O)c(-c4c[nH]c(C(=O)NC5C(=O)Oc6c(ccc(O[C@@H]7OC(C)(C)[C@H](CO)[C@H](OC(=O)c8ccc(C)[nH]8)C7O)c6C)C5O)c4C)c(=O)oc3c2C)OC(C)(C)C1OC)c1ccc(C)[nH]1.

What is the InChIKey of [(3R,4S,6S)-5-hydroxy-6-[[4-hydroxy-3-[[4-[4-hydroxy-7-[(2S,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[1-(5-methyl-1H-pyrrol-2-yl)ethenoxy]oxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is WOKRPZPMGJSOKT-RYHRMVAZSA-N. The full InChI is InChI=1S/C55H62N4O18/c1-22-12-16-32(57-22)27(6)70-46-42(64)53(77-55(9,10)47(46)69-11)72-34-18-14-28-39(61)36(50(67)73-43(28)25(34)4)30-20-56-37(24(30)3)48(65)59-38-40(62)29-15-19-35(26(5)44(29)74-51(38)68)71-52-41(63)45(31(21-60)54(7,8)76-52)75-49(66)33-17-13-23(2)58-33/h12-20,31,38,40-42,45-47,52-53,56-58,60-64H,6,21H2,1-5,7-11H3,(H,59,65)/t31-,38?,40?,41?,42?,45+,46+,47?,52-,53+/m1/s1.

What are the key properties of [(3R,4S,6S)-5-hydroxy-6-[[4-hydroxy-3-[[4-[4-hydroxy-7-[(2S,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[1-(5-methyl-1H-pyrrol-2-yl)ethenoxy]oxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

[(3R,4S,6S)-5-hydroxy-6-[[4-hydroxy-3-[[4-[4-hydroxy-7-[(2S,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[1-(5-methyl-1H-pyrrol-2-yl)ethenoxy]oxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 1067.11 g/mol, XLogP of 5.10, 14 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S)-5-hydroxy-6-[[4-hydroxy-3-[[4-[4-hydroxy-7-[(2S,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-[1-(5-methyl-1H-pyrrol-2-yl)ethenoxy]oxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-8-methyl-2-oxo-3,4-dihydrochromen-7-yl]oxy]-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166047485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).